Publications

Total publications since starting at NU (43), 37 accepted or published and 6 under review;

1591 total citations, h-index=20, via Google Scholar June 2025

ΔIndicates postdoctoral researcher supervised by S.A.L. ‡Indicates graduate student supervised by S.A.L.;underlining indicates undergraduate student supervised by S.A.L.; °indicates high school student supervised by S.A.L.; IF=impact factor; *corresponding authors

  1. Salguero, C.‡; Lopez, S. A.* “Machine learning photodynamics uncover competing inversion pathways of a methylated thiophene-fused derivative of cyclooctatetraene, MeCOTh” Chem. Sci. 2025 under review
  • Adao-Gomes, L.‡; Lopez, S. A.* “Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics” Beilstein Journal of Organic Chemistry 2025 under review
  • Pérez-Soto, R.; Popescu, M. V.; Kumar, S.; Gomes, L. A.‡; Lee, C.; Shore, E.; Lopez, S. A.*; Paton, R.S.*; Kim, S.* “A Fragment Based Approach Towards Curating, Comparing and Developing Machine Learning Models Applied in Photochemistry” J. Am. Chem. Soc. 2025 under review
  • Muller, C.; Bachmair, B.; Crespo-Otero, R.; Li, J.; Mausenberger, S.; Pinheiro, M.; Srsen, S.; Worth, G.; Lopez, S. A.*, Westermayr, J.*“Data-driven insights and best practices on machine learning nonadiabatic dynamics simulations” Chem. Sci. 2025 under review
  • Li, J.* and Lopez, S. A.* “Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]-cycloadditions toward cubanes” J. Am. Chem. Soc. 2025 under review DOI 10.26434/chemrxiv-2023-xswwp (IF=16.4)
  • Wolff, A.; Gomes L.‡; Sau, A.; Portela, B.; Puffer, K.; Paton, R.*; Lopez, S. A.*; Damrauer, N.*; Mikaye, G.* “Structure-Property-Performance Relationships of Tetra- alkyl Core Substituted Phenazine Photoredox Catalysts in Organocatalyzed Atom Transfer Radical Polymerization” ACS Catalysis 2025 under review
  • Li, Z.; Fu, H.; Lopez, S. A.*; Li, J.* “Machine learning photodynamics reveal intersystem-crossing-driven ladderdiene ring opening” Chem Sci. 2025, accepted
  • Adao-Gomes, L.‡; Lopez, S. A.* “Benchmarking Density Functionals for Ground and Excited State Reduction and Oxidation Potentials of Organic Photoredox Catalysts” J. Phys. Chem. A 2025, accepted DOI: 10.1021/acs.jpca.5c02406 (IF=2.7)
  • Murphy,M.; Xu,B.; Rank, K. E.; Wu,S.; Huss,S.; Badding, J.V.; Lopez, S. A.; Crespi, V. H.; Elacqua, E.* “Cyclobutane-linked Nanothreads through Thermal- and Photochemically-Mediated Polymerization of Cyclohexadiene” Polymer Chemistry 2025,accepted DOI 10.1039/D5PY00470E (IF=4.1)
  • Wang, J. Y.; Fan, F.; Ruos, M. E.; Gomes, L. A.‡; Lavin, M.; O’Connor, T. J.; Lopez, S. A., Doyle, A.*“Diversification of acridinium photocatalysts: property tuning and reactivity in model reactions” Tetrahedron Letters 2025160, 155546. (IF=1.8)
  1. Li, Z.; Hernandez, F.; Salguero, C.‡; Lopez, S.A.*; Crespo-Otero, R.; Li, J. “R.* and Li, J*. “Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal” Nature Comm. 2025, 16, 1194. (IF=16.6)
  2. Maharjan, S.; Kishore, R.; Albano, B.; Ondiek, P.; O’Shea, J .; Cosme-Hernandez, A.; Wink, D.; Pemberton, B.; Lopez, S. A.*; Ayitou, A.* “Recyclable All-in-one Organo-Photo-Auxiliaries Enabling Metal-free (sp3)C–(sp3)C Coupling Reactions with Diverse Functionalities” Advanced Synthesis & Catalysis 2024 DOI: 10.1002/adsc.202400899(IF=4.4)
  1. Wang, L.; Salguero, C.‡; Lopez, S. A.*; Li, J.* “Machine learning photodynamics discovers the restricted πCC torsions leading to aggregation-induced emission” Chem 2024, 10, 2295-2310. (IF=23.5)
  1. Adrion, D.‡; Karunaratne, W. V.; Lopez, S. A.* “Multiconfigurational photodynamics simulations reveal the mechanism of photodecarbonylations of cyclopropenones in explicit aqueous environments” Chemical Science 2023, 14, 13205-13218.(IF=10.0)
  1. Sun, Q.; Oliveira, N. G.; Tyukhtenko, S.; Guo, J. J.; Myrthil, N.;‡ Lopez, S. A.; Kendrick, I; Mukerjee, S.; Ma, L.; Ehrlich, S. N.; Li, J.; Yan, Y.; Jia, Q. “Promoting hydrogen evolution and oxidation by reorientating water at the Pt-solution interface” Nature Energy, 2023, accepted (IF=67.4)
  1. Li, J.*; Lopez, S. A.* “Machine learning accelerated photodynamics simulations” Chemical Physics Reviews 2023, 4, 031309.
  1. Hernandez, F.; Cox, J. M.; Δ Li, J.; Δ Crespo-Otero, R.; Lopez, S.A.;* “Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry” Journal of Organic Chemistry 2023, 88, 5311–5320.(IF=4.3)
  1. Fehr, J. M.; Myrthil, N.;‡ Garrison, A. L.; Price, T. W.; Lopez, S. A.;* and Jasti R.* “Experimental and Theoretical Elucidation of SPAAC Kinetics for Strained Alkyne- Containing Cycloparaphenylenes” Chemical Science. 2023, 14, 2839–2848.(2023 most popular polymer and supramolecular chemistry articles collection) (IF=10.0)
  1. Adrion, D.‡; Lopez, S. A.* “Design rules for optimization of photophysical and kinetic properties of azoarene photoswitches” Organic and Biomolecular Chemistry 2022, 21, 7351-7357. (IF=3.9)
  • Oburn, S. M.; Huss, S.; Cox, J. M. Δ; Gerthoffer, M. C.; Wu, S.; Biswas, A.; Murphy, M.; Crespi, V. H.; Badding, J. V.; Lopez, S. A.; Elacqua, E. “Photochemically-Mediated Polymerization of Molecular Furan and Pyridine: Synthesis of Nanothreads at Reduced Pressures” Journal of the American Chemical Society 2022, 144, 48, 22026-22034.(IF = 16.4)
  • Li, J.; Δ Lopez, S. A.* “A look inside the black box of machine learning photodynamics simulations” Accounts of Chemical Research 2022, 55, 1972–1984. (IF=22.4)
  1. Adrion, D. M.;‡ Lopez, S. A.* “Cross-conjugation controls the stabilities and photophysical properties of bis-azoarene photoswitches” Organic and Biomolecular Chemistry 2022, 20, 5989–5998.(Invited Special Edition: New Talent in Mechanistic, computational & physical organic chemistry) (IF=3.9)
  1. Chang, T. Y.; Adrion, D.;‡ Lopez, S. A.*; Garcia-Garibay, M. A.* “A green chemistry approach towards the stereospecific synthesis of densely-functionalized cyclopropanes via the solid-state photodenitrogenation of crystalline 1-pyrazolines” Journal of Organic Chemistry 2022,87, 2277–2288. (IF=4.3)
  • Li, J.;Δ Lopez, S. A.* “Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes” Chemistry–A European Journal. 2022, 28, e202200651 (Invited Special Edition: 2022 Young Chemists Special Collection at Chemistry) (IF=5.0)
  • Gerthoffer, M.; Xu, B.; Wu, S.; Cox, J. M.; Δ Huss, S.; Oburn, S.; Lopez, S. A.; Crespi, V.; Badding, K.; Elacqua, E.“Mechanistic Insights into the Pressure-Induced Polymerization of Aryl/Perfluoroaryl Co-Crystals” Polymer Chemistry 2021, 13, 1359–1368. (IF=5.6)
  1. Li, J.;Δ Stein, R.; Adrion, D. M.; ‡ Lopez, S. A.* “Machine-learning photodynamics simulations uncover the role of substituent effects on the photochemical formation of cubanes” Journal of the American Chemical Society 2021, 143, 20166–20175. (IF=16.4)
  1. Mukadum, F.; Nguyen, Q.; Adrion, D. M.; ‡ Appleby, G.; Chen, R.; Dang, H.; Chang, R.; Garnett, R.; Lopez, S. A.* “Efficient discovery of visible light-activated azoarene photoswitches with long half-lives using active search” Journal of Chemical Information and Modeling 2021, 61, 5524–5534. (IF=5.0)
  1. Adrion, D. M.;‡ Kaliakin, D.;Δ Neal, P.; Lopez, S. A.* “Benchmarking of density functionals for Z-azoarene half-lives via automated transition state search” Journal of Physical Chemistry A 2021, 125, 6474–6485. (IF=2.9)
  1. Cox, J. M.;Δ Bain, M.; Kellogg, M.; Bradforth, S. E.; Lopez, S. A.* ‘Role of the perfluoro effect in the selective photochemical isomerization of hexafluorobenzene’ Journal of the American Chemical Society 2021, 143, 18, 7002–7012. (IF=16.4)
  1. Li, J.;Δ Reiser, P.; Eberhard, A.; Friederich, P.*; Lopez, S. A.* “Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations” Chemical Science 2021, 12, 5302-5314. (IF=10.0)
  1. Li, J.;Δ Stein, R.; Lopez, S. A.* “A theoretical stereoselectivity model of photochemical denitrogenations of diazoalkanes towards strained 1,3-dihalogenated bicyclobutanes” Journal of Organic Chemistry 2021, 86, 4061–4070. (IF=4.3)
  1. Boswell, B.; Mansson, C. M. F.; Cox, J. M.;Δ Jin, Z.; Romaniuk, K. P.; Lindquist, L. C.; Cegelski, L.; Xia, Y.*; Lopez, S. A.*; Burns, N. Z.* “Mechanochemical synthesis of an elusive fluorinated polyacetylene” Nature Chemistry 2020,13, 41-46.(IF=24.3)
  1. Li, J.;Δ Lopez, S. A.* “Multiconfigurational calculations and non-adiabatic molecular dynamics explain tricyclooctadiene photochemical chemoselectivity” Journal of Physical Chemistry A 2020, 124, 7623–7632. (IF=2.9)
  1. Pengshung, M.; Li, J.;Δ Mukadum, F.; Lopez, S. A.*; Sletten, E. M.*; “Photophysical tuning of shortwave infrared flavylium heptamethine dyes via substituent placement” Organic Letters 2020, 22, 6150–6154. (IF=6.0)
  1. Cox, J. M.;Δ Lopez, S. A.*“Multiconfigurational dynamics explain photochemical reactivity and torquoselectivity towards fluorinated polyacetylenes” Journal of Materials Chemistry C 2020, 8, 10880-10888. (IF=7.4)
  1. Cox, J. M.;Δ Mileson, B.; Sadagopan, A.;° Lopez, S. A.* “Molecular recognition promotes band alignment in 3-D covalent organic frameworks for co-crystalline organic photovoltaics” Journal of Physical Chemistry C 2020, 124, 9126–9133. (IF=4.2)
  1. Pengshung, M.; Neal, P.; Atallah, T. L.; Kwon, J.; Caram, J. R.; Lopez, S. A.*;Sletten, E. M.* “Silicon incorporation in polymethine dyes” Chemical Communications 2020, 56, 6110–6113. (IF=6.2)
  1. Abreha, B. G.; Agarwal, S.; Foster, I.; Blaiszik, B.; Lopez, S. A.* “Virtual excited state reference for the discovery of electronic materials database (VERDE Materials DB): An open-access resource for ground and excited state properties of organic molecules” Journal of Physical Chemistry Letters 2019, 10, 6835–6841. (IF=6.9)
  1. Donnelly, D. P.;‡ Agar, J. N.; Lopez, S. A.* “Nucleophilic substitution reactions of cyclic thiosulfinates are accelerated by hyperconjugative interactions” Chemical Science 2019, 10, 5568–5575. (IF=10.0)
  1. Williams, T.;‡ Lopez, S. A.; Deravi, L. “A scalable method to synthesize the Xanthommatin biochrome via an electro-catalyzed oxidation of tryptophan metabolites” ACS Sustainable Chemistry & Engineering 2019, 7, 8979–8985. (IF=8.2)
  1. Breslin, V. M.; Barbour, N. A.; Dang, D.-K.; Lopez, S. A.; Garcia-Garibay, M. A., “Nanosecond laser flash photolysis of a 6-nitroindolinospiropyran in solution and in nanocrystalline suspension under single excitation conditions” Photochemical & Photobiological Sciences 2018, 17, 741–749. (IF=3.5)

42.  Donnelly, D. P.; Dowgiallo, M. G.; Salisbury, J. P.; Aluri, K. C.; Iyengar, S.;‡  Chaudhari, M.; Mathew, M.; Miele, I.; Auclair, J. R.; Lopez, S. A.; Manetsch, R.; Agar, J. N., “Cyclic thiosulfinates and cyclic disulfides selectively cross-link thiols while avoiding modification of lone thiols” Journal of the American Chemical Society 2018, 140, 7377–7380. (IF=16.4)

  1. Yavuz, I.; Lopez, S. A.*“Understanding dispersive charge-transport in crystalline organic semiconductors” Physical Chemistry Chemical Physics 2017, 19, 231–236. (IF=3.9)

Publications as a postdoc or graduate student (19)

44.  Sorli, J.; Friederich, Gomes, G.; P.; Sanchez, B.; Lopez, S.A.; Aspuru-Guzik, A.; Loo, L. “Coronene derivatives for transparent organic photovoltaics through inverse materials design” Journal of Materials Chemistry C 2021, 9, 1310-1317. (IF=7.4)

  1. Ly, J. T.; Lopez, S. A., Lin, J. B.; Kim, J.; Lee, H.; Burnett, E. K.; Zhang, L.; Aspuru-Guzik, A.; Houk, K. N.; Briseno, A. B. “Reversible and irreversible oxidation of rubrene, and implications for device stability” Journal of Materials Chemistry C 2017, 6, 3757–3761. (IF=7.4)
  1. Lin, J. B.; Jin, Y.; Lopez, S. A.; Druckerman, N.; Wheeler, S. E.; Houk, K. N. “Torsional barriers to rotation and planarization in heterocyclic oligomers of value in organic electronics” Journal of Chemical Theory and Computations 2017, 13, 5624–5638. (IF=6.0)
  1. Fell, J. S.; Lopez, S. A.; Higginson, C. J.; Finn, M. G.; Houk, K. N. “Theoretical analysis of the retro-Diels Alder Reactivity of oxanorbornadiene thiol and amine adducts” Organic Letters 2017, 19, 4504–4507. (IF=6.0)
  2. Lopez, S. A.; Sanchez, B.; Goes de Soares, J.; Aspuru-Guzik, A. “Design principles and top non-fullerene acceptor candidates for organic photovoltaics” Joule 2017, 1, 857-870. (IF=24.7)
  1. Blaskovitz, J. T.; Bura, T.; Lopez, S. A.; Roy, C.; Beaupre, S.; de Goes Soares, J.; Oh, A.; Quinn, J.; Li, Y.; Aspuru-Guzik, A.; Leclerc, M. “A study of the degree of fluorination in regioregular poly(3-hexylthiophene)” Macromolecules 2017, 50, 162–174. (IF=6.0)
  1. Cherniawski, B. P.; Lopez, S. A.; Burnett, E. K.; Yavuz, I.; Zhang, L.; Parkin, S.; Houk, K.N.; Briseno, A. L. “The effect of hexyl side chains on molecular conformations, crystal packing, and charge transport of oligothiophenes” Journal of Materials Chemistry C 2016, 4, 11238–11243. (IF=7.4)
  1. Yavuz, I.; Lopez, S. A.; Lin, J.; Houk, K. N. “Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors” Journal of Materials Chemistry C 2017, 19, 231–236. (IF=7.4)
  1. Lopez, S. A.;Pyzer-Knapp, E. O.; Simm, G. N.; Lutzow, T.; Li, K.; Seress, L. R.; Hachmann, J.; Aspuru-Guzik, A. “The Harvard organic photovoltaic dataset” Scientific Data 2016 3:160086 (IF=6.4)
  1. Chung, T. S.; Lopez, S. A.; Houk, K. N.; Garcia-Garibay, M. A. “Stereospecific synthesis of substituted aziridines by a crystal-to-crystal photodenitrogenation of Δ2-1,2,3-triazolines” Organic Letters 2015, 17, 4568–4571.(IF=6.0)
  1. Honda, K.; Lopez, S.A.; Mikami, K.; Houk, K. N. “Mono-, di, and trifluoroalkyl substitutent effects on the torquoselectivities of cyclobutene and oxetene electrocyclic ring openings” Journal of Organic Chemistry. 2015, 80, 11768–11772. (IF=4.3)
  1. Xie, S.*; Lopez, S. A.; Ramström, O.; Yan, M. “1,3-Dipolar cycloaddition reactivities of perfluorinated aryl azides with enamines and strained dipolarophiles” Journal of the American Chemical Society 2014, 137, 8, 2958–2966. (IF=16.4)
  1. Lopez, S. A.; Pourati, M.; Gais, H.-J.; Houk, K. N. “How torsional effects cause attack at sterically crowded concave faces of bicyclic alkenes” Journal of Organic Chemistry 2014, 79, 8304–8312. (IF=4.3)
  1. Lopez, S. A.; Houk, K. N. “Substituent effects on rates and torquoselectivities of electrocyclic ring openings of N-substituted-2-azetines” Journal of Organic Chemistry 2014, 79, 6189–6195. (IF=4.3)
  1. Kamber, D. N.; Nazarova, L. A.; Liang, Y.; Lopez, S. A.; Patterson, D. M.; Shih, H-W.; Houk, K. N.; Prescher, J. A. “Isomeric cyclopropenes exhibit unique bioorthogonal reactivities” Journal of the American Chemical Society 2013, 135, 13680–13683. (IF=16.4)
  2. Lopez, S. A.; Munk, M. E.; Houk, K. N. “Mechanisms and transition states of 1,3-dipolar cycloadditions of phenyl azide with enamines: A computational analysis” Journal of Organic Chemistry 2013, 78, 1576–1582. (IF=4.3)
  1. Lopez, S. A.; Houk, K. N. “Alkene distortion energies and torsional effects control reactivities and stereoselectivities of azide cycloadditions to norbornenes” Journal of Organic Chemistry 2013, 78, 1778–1783. (IF=4.3)
  1.  Liang, Y; Mackey, J.; Lopez, S. A.; Liu, F.; Houk, K. N. “Control and Design of Mutual Orthogonality in Bioorthogonal Cycloadditions” Journal of the American Chemical Society 2012, 134, 17904–17907. (IF=16.4)
  1. Lopez, S. A.; Mickley, A.; Grinberg, K.; Zhang, W.; Dai, Z. “Multi-mode selective detection of mercury by chiroptical fluorescent sensors based on methionine/cysteine” Chirality 2011, 23, 916–920. (IF=2.4)